4-[2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 798140
• Molecular Formular: C26H22N4O4
• Molecular Mass: 454.47728
• Monoisotopic Mass: 454.1641052
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)OCC)O)N=Nc1ccc(cc1)C(=O)N
• Canonical SMILES: CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33)
• InChIKey: BGVYDWVAGZBEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• Synonyms: 4-((4-(aminocarbonyl)phenyl)azo)-n-(2-ethoxyphenyl)-3-hydroxyNaphthalene-2-carboxamide

Database IDs

• CAS Number: 2786-76-7

CALCULATED PROPERTIES

• Acid pKa: 10.344291
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.2067056
• LogD (pH = 7.4): 5.206225
• Log P: 5.2067127
• Molar Refractivity: 134.6318 cm^3
• Polarizability: 49.47709 Å^3
• Polar Surface Area: 126.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%